Dataset

YAC_1S (Compound 12) Pisatin.tocsy

A secondary metabolite determined by NMR spectroscopic, mass spectrometric, and single-crystal X-ray diffractometric analyses.

Chemical Info

molecular Image
InChI InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3
SMILES COC1=CC2=C(C=C1)C1OC3=CC4=C(C=C3C1(O)CO2)OCO4
InChI Key LZMRDTLRSDRUSU-UHFFFAOYSA-N
Molecular Formula C17H14O6
Exact Mass 314.290 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s442.d2297
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2297
Version
Author Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A.
Maintainer
Language english
MetadataCreated 2024-04-22T16:24:15.331718
MetadataModified 2024-09-23T09:33:37.119010
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique total correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001

Temperature : 297.9995 K

magnetic field strength : 18.790826226708365 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : dipsi2gpphzs

Spectral Width : [20.0303046547585, 20.0303046547585]

number of data points : 3 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
4484953 PubChem
HMDB0033732 Human Metabolome Database
SCHEMBL72620 SureChEMBL
70000234 NMRShiftDB
15371170 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.